Hydrogen Bonding Interactions and Dynamics: Liquid Interactions and Dynamics

FOCUS · Q25 · ID: 2154558

Presentations

  • Role of solvation in ionic association across scales

    ORAL

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    Presenters

    • Santanu Roy

      Oak Ridge National Laboratory, Oak Ridge National Lab

    Authors

    • Santanu Roy

      Oak Ridge National Laboratory, Oak Ridge National Lab

    • Vera Bocharova

      Oak Ridge National Lab

    • Vyacheslav Bryantsev

      Oak Ridge National Laboratory, Oak Ridge National Lab, OaK Ridge National Lab

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  • Chiral Molecular Interactions: Insights from the Gas-Phase Rotational and Condensed-Phase Chiroptical Spectroscopies

    ORAL · Invited

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    Publication: 1. C. D. Carlson, J. Ma, M. Al-Jabiri, A. Insausti, Y. Xu, Large Amplitude Motions in Ternary Aggregates of 1-Phenyl-2,2,2-Trifluroethanol with Two Water Molecules. (to be submitted).
    2. Y. Yang, M. Alshalalfeh, Y. Xu, Conformational Distributions of Tetrahydro-2-Furoic Acid in Water at Different pH Values by Their IR and Vibrational Circular Dichroism Spectra. (revision).
    3. Y. Yang, J. Cheramy, M. Brehm, Y. Xu, Raman optical activity of N-acetyl-L-cysteine in water and in methanol: the "clusters-in-a-liquid" model and ab initio molecular dynamics simulations. ChemPhysChem. 2022, 23, e202200161/1-11.
    4. Y. Yang, J. Cheramy, Y. Xu, Matrix Isolation-vibrational circular dichroism spectroscopic study of conformations and non-covalent interactions of tetrahydro-2-furoic acid. ChemPhysChem 2021, 22, 1336-1343.
    5. F. Xie, S. Mahendiran, N. A. Seifert, Y. Xu, Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation. Phys. Chem. Chem. Phys. 2021, 23, 3820-3825.
    6. F. Xie, N. A. Seifert, W. Jäger, Y. Xu, Conformational panorama and chirality controlled structure‐energy relationship in a chiral carboxylic acid dimer. Angew. Chem. Int. Ed. 2020, 59, 15703-15710; Angew. Chem. 2020, 132,15833-15840.
    7. F. Xie, X. Ng, N. A. Seifert, J. Thomas, W. Jäger, Y. Xu, Rotational spectroscopy of chiral tetrahydro-2-furoic acid: conformational landscape, conversion, and abundances. J. Chem. Phys. 2018, 149, 224306/1-10.
    8. C. D. Carlson, N. A. Seifert, M. Heger, F. Xie, J. Thomas, Y. Xu, Conformational dynamics of 1-phenyl-2,2,2-trifluoroethanol by rotational spectroscopy and ab initio calculations. J. Mol. Spectrosc. 2018, 351, 62-67.
    9. A. S. Perera, J. Thomas, M. R. Poopari, Y. Xu, The clusters-in-a-liquid approach for solvation: new insights from the conformer specific gas phase spectroscopy and vibrational optical activity spectroscopy. Front. Chem. 2016, 4, 1-17.
    10. A. S. Perera, C. D. Carlson, J. Cheramy, Y. Xu, IR and VCD spectra of methyl-β-D-glucopyranose in water: the application of the quantum cluster growth and clusters-in-a-liquid solvation models. Chirality 2023, 1-14. DOI: 10.1002/chir.23576.

    Presenters

    • Yunjie Xu

      Univ of Alberta

    Authors

    • Yunjie Xu

      Univ of Alberta

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  • Probing Fingerprint-Combination Band Mode Coupling through Multidimensional Spectroscopy

    ORAL

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    Presenters

    • Ryan McDonnell

      University of Wisconsin - Madison

    Authors

    • Ryan McDonnell

      University of Wisconsin - Madison

    • Kelson Oram

      University of Wisconsin - Madison

    • Mark Boyer

      University of Wisconsin - Madison, University of Wisconsin, University of Wisconsin-Madison

    • Daniel Kohler

      University of Wisconsin - Madison

    • Kent A Meyer

      University of Wisconsin - Madison, Department of Chemistry, University of Wisconsin – Madison

    • Edwin Sibert

      University of Wisconsin - Madison, University of Wisconsin, University of Wisconsin-Madison

    • John C Wright

      University of Wisconsin - Madison

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